mp-1192105/BaThP2O8/harm

Harmonic properties

../../_images/fig_bandos_pr15771.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos20137.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo15770.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc215366.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times25972.png

(a) Computation time